德拜模型
声子
剪切模量
材料科学
热力学
体积模量
热膨胀
弹性模量
热容
延展性(地球科学)
凝聚态物理
Grüneisen参数
泊松比
相(物质)
物理
泊松分布
蠕动
统计
数学
量子力学
出处
期刊:Condensed Matter Physics
[Institute for Condensed Matter Physics of NAS of Ukraine]
日期:2018-03-01
卷期号:21 (1): 13601-13601
被引量:1
摘要
We have investigated the phonon, elastic and thermodynamic properties of L1$_{2}$ phase Al$_{3}$Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that L1$_{2}$ phase Al$_{3}$Ta possesses dynamical stability in the pressure range from 0 to 80 GPa due to the absence of imaginary frequencies. The pressure dependences of the elastic constants $C_{ij}$, bulk modulus $B$, shear modulus $G$, Young's modulus $Y$, $B/G$ and Poisson's ratio $\nu$ have been analysed. The elastic constants are satisfied with mechanical stability criteria up to the external pressure of 80 GPa. The results of the elastic properties studies show that Al$_{3}$Ta compound possesses a higher hardness, improved ductility and plasticity under higher pressures. Further, we systematically investigate the thermodynamic properties, such as the Debye temperature $\Theta$, heat capacity $C_{p}$, and thermal expansion coefficient $\alpha$, and provide the relationships between thermal parameters and pressure.
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